CID 211874

1-iodo-3-methylpent-1-yn-3-ol

Structural Information

Molecular Formula
C6H9IO
SMILES
CCC(C)(C#CI)O
InChI
InChI=1S/C6H9IO/c1-3-6(2,8)4-5-7/h8H,3H2,1-2H3
InChIKey
HOWAFXIVINYAEI-UHFFFAOYSA-N
Compound name
1-iodo-3-methylpent-1-yn-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

223.9698 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.97708 136.8
[M+Na]+ 246.95902 139.9
[M-H]- 222.96252 129.9
[M+NH4]+ 242.00362 152.2
[M+K]+ 262.93296 143.4
[M+H-H2O]+ 206.96706 124.4
[M+HCOO]- 268.96800 148.1
[M+CH3COO]- 282.98365 185.3
[M+Na-2H]- 244.94447 131.5
[M]+ 223.96925 129.5
[M]- 223.97035 129.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe